ID: ALA5182014

Max Phase: Preclinical

Molecular Formula: C26H24FN3O2

Molecular Weight: 429.50

Representations

Canonical SMILES:  N#C[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C26H24FN3O2/c27-22-14-12-21(13-15-22)25(31)30-24(17-20-9-5-2-6-10-20)26(32)29-23(18-28)16-11-19-7-3-1-4-8-19/h1-10,12-15,23-24H,11,16-17H2,(H,29,32)(H,30,31)/t23-,24-/m0/s1

Standard InChI Key:  GSGMVIWXDJOUDP-ZEQRLZLVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 429.50

Molecular Weight (Monoisotopic): 429.1853

AlogP: 3.81

#Rotatable Bonds: 9

Polar Surface Area: 81.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.73

CX Basic pKa:

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -0.68

References

1. Di Chio C, Previti S, Amendola G, Ravichandran R, Wagner A, Cosconati S, Hellmich UA, Schirmeister T, Zappalà M, Ettari R..  (2022)  Development of novel dipeptide nitriles as inhibitors of rhodesain of Trypanosoma brucei rhodesiense.,  236  [PMID:35385806] [10.1016/j.ejmech.2022.114328]

Source

Source(1):

• Scientific Literature